MMsINC Database Search


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MMsINC code: MMs00382783

Type: Ionized
Formula: C₁₅H₂₁N₂O₄+

SMILES:

O1CC[NH+](CC1)CCNC(=O)c1ccc(OC(=O)C)cc1

InChI:

InChI=1/C15H20N2O4/c1-12(18)21-14-4-2-13(3-5-14)15(19)16-6-7-17-8-10-20-11-9-17/h2-5H,6-11H2,1H3,(H,16,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.45 kcal/mol

Physical Properties
Molecular Weight: 293.343 g/mol	logS: -2.04951	SlogP: -0.7432	Reactive groups: 0

Topological Properties
Globularity: 0.0317301	Sterimol/B1: 3.36635	Sterimol/B2: 3.38975	Sterimol/B3: 3.42811
Sterimol/B4: 4.26638	Sterimol/L: 18.63

Surface and Volume Properties
Accessible surface: 563.131	Positive charged surface: 409.255	Negative charged surface: 153.876	Volume: 286.25
Hydrophobic surface: 436.244	Hydrophilic surface: 126.887

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs00382782
ASINEX-ZINC04853127